methyl 2-[2-(4-ethoxyanilino)-6-oxo-1H-pyrimidin-4-yl]acetate

C15H17N3O4 — CID 135399507

IUPACmethyl 2-[2-(4-ethoxyanilino)-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCCOc1ccc(Nc2nc(CC(=O)OC)cc(=O)[nH]2)cc1
InChIInChI=1S/C15H17N3O4/c1-3-22-12-6-4-10(5-7-12)16-15-17-11(8-13(19)18-15)9-14(20)21-2/h4-8H,3,9H2,1-2H3,(H2,16,17,18,19)
InChIKeyNKGHPSGMQBDRGQ-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.63
Rot. Bonds6

About methyl 2-[2-(4-ethoxyanilino)-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-(4-ethoxyanilino)-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135399507) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 2-[2-(4-ethoxyanilino)-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-ethoxyanilino)-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135399507
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Namemethyl 2-[2-(4-ethoxyanilino)-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCCOc1ccc(Nc2nc(CC(=O)OC)cc(=O)[nH]2)cc1
InChIInChI=1S/C15H17N3O4/c1-3-22-12-6-4-10(5-7-12)16-15-17-11(8-13(19)18-15)9-14(20)21-2/h4-8H,3,9H2,1-2H3,(H2,16,17,18,19)
InChIKeyNKGHPSGMQBDRGQ-UHFFFAOYSA-N
XLogP1.63
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-ethoxyanilino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-(4-ethoxyanilino)-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135399507) is methyl 2-[2-(4-ethoxyanilino)-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-ethoxyanilino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-ethoxyanilino)-6-oxo-1H-pyrimidin-4-yl]acetate is CCOc1ccc(Nc2nc(CC(=O)OC)cc(=O)[nH]2)cc1.
What is the InChIKey of methyl 2-[2-(4-ethoxyanilino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is NKGHPSGMQBDRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-3-22-12-6-4-10(5-7-12)16-15-17-11(8-13(19)18-15)9-14(20)21-2/h4-8H,3,9H2,1-2H3,(H2,16,17,18,19).
What are the key properties of methyl 2-[2-(4-ethoxyanilino)-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-(4-ethoxyanilino)-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 303.32 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-ethoxyanilino)-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135399507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).